Scene graphs have proven to be highly effective for various scene understanding tasks due to their compact and explicit representation of relational information. However, current methods often overlook the critical importance of preserving symmetry when generating scene graphs from 3D point clouds, which can lead to reduced accuracy and robustness, particularly when dealing with noisy, multi-view data. This work, to the best of our knowledge, presents the first implementation of an Equivariant Scene Graph Neural Network (ESGNN) to generate semantic scene graphs from 3D point clouds, specifically for enhanced scene understanding. Furthermore, a significant limitation of prior methods is the absence of temporal modeling to capture time-dependent relationships among dynamically evolving entities within a scene. To address this gap, we introduce a novel temporal layer that leverages the symmetry-preserving properties of ESGNN to fuse scene graphs across multiple sequences into a unified global representation by an approximate graph-matching algorithm. Our combined architecture, termed the Temporal Equivariant Scene Graph Neural Network (TESGNN), not only surpasses existing state-of-the-art methods in scene estimation accuracy but also achieves faster convergence. Importantly, TESGNN is computationally efficient and straightforward to implement using existing frameworks, making it well-suited for real-time applications in robotics and computer vision. This approach paves the way for more robust and scalable solutions to complex multi-view scene understanding challenges. Our source code is publicly available at: https://github.com/HySonLab/TESGraph
Bitcoin, launched in 2008 by Satoshi Nakamoto, established a new digital economy where value can be stored and transferred in a fully decentralized manner - alleviating the need for a central authority. This paper introduces a large scale dataset in the form of a transactions graph representing transactions between Bitcoin users along with a set of tasks and baselines. The graph includes 252 million nodes and 785 million edges, covering a time span of nearly 13 years of and 670 million transactions. Each node and edge is timestamped. As for supervised tasks we provide two labeled sets i. a 33,000 nodes based on entity type and ii. nearly 100,000 Bitcoin addresses labeled with an entity name and an entity type. This is the largest publicly available data set of bitcoin transactions designed to facilitate advanced research and exploration in this domain, overcoming the limitations of existing datasets. Various graph neural network models are trained to predict node labels, establishing a baseline for future research. In addition, several use cases are presented to demonstrate the dataset's applicability beyond Bitcoin analysis. Finally, all data and source code is made publicly available to enable reproducibility of the results.
Supporting the health and well-being of dynamic populations around the world requires governmental agencies, organizations and researchers to understand and reason over complex relationships between human behavior and local contexts in order to identify high-risk groups and strategically allocate limited resources. Traditional approaches to these classes of problems often entail developing manually curated, task-specific features and models to represent human behavior and the natural and built environment, which can be challenging to adapt to new, or even, related tasks. To address this, we introduce a Population Dynamics Foundation Model (PDFM) that aims to capture the relationships between diverse data modalities and is applicable to a broad range of geospatial tasks. We first construct a geo-indexed dataset for postal codes and counties across the United States, capturing rich aggregated information on human behavior from maps, busyness, and aggregated search trends, and environmental factors such as weather and air quality. We then model this data and the complex relationships between locations using a graph neural network, producing embeddings that can be adapted to a wide range of downstream tasks using relatively simple models. We evaluate the effectiveness of our approach by benchmarking it on 27 downstream tasks spanning three distinct domains: health indicators, socioeconomic factors, and environmental measurements. The approach achieves state-of-the-art performance on all 27 geospatial interpolation tasks, and on 25 out of the 27 extrapolation and super-resolution tasks. We combined the PDFM with a state-of-the-art forecasting foundation model, TimesFM, to predict unemployment and poverty, achieving performance that surpasses fully supervised forecasting. The full set of embeddings and sample code are publicly available for researchers.
Underground forums serve as hubs for cybercriminal activities, offering a space for anonymity and evasion of conventional online oversight. In these hidden communities, malicious actors collaborate to exchange illicit knowledge, tools, and tactics, driving a range of cyber threats from hacking techniques to the sale of stolen data, malware, and zero-day exploits. Identifying the key instigators (i.e., key hackers), behind these operations is essential but remains a complex challenge. This paper presents a novel method called EUREKHA (Enhancing User Representation for Key Hacker Identification in Underground Forums), designed to identify these key hackers by modeling each user as a textual sequence. This sequence is processed through a large language model (LLM) for domain-specific adaptation, with LLMs acting as feature extractors. These extracted features are then fed into a Graph Neural Network (GNN) to model user structural relationships, significantly improving identification accuracy. Furthermore, we employ BERTopic (Bidirectional Encoder Representations from Transformers Topic Modeling) to extract personalized topics from user-generated content, enabling multiple textual representations per user and optimizing the selection of the most representative sequence. Our study demonstrates that fine-tuned LLMs outperform state-of-the-art methods in identifying key hackers. Additionally, when combined with GNNs, our model achieves significant improvements, resulting in approximately 6% and 10% increases in accuracy and F1-score, respectively, over existing methods. EUREKHA was tested on the Hack-Forums dataset, and we provide open-source access to our code.
We introduce the Distributed-order fRActional Graph Operating Network (DRAGON), a novel continuous Graph Neural Network (GNN) framework that incorporates distributed-order fractional calculus. Unlike traditional continuous GNNs that utilize integer-order or single fractional-order differential equations, DRAGON uses a learnable probability distribution over a range of real numbers for the derivative orders. By allowing a flexible and learnable superposition of multiple derivative orders, our framework captures complex graph feature updating dynamics beyond the reach of conventional models. We provide a comprehensive interpretation of our framework's capability to capture intricate dynamics through the lens of a non-Markovian graph random walk with node feature updating driven by an anomalous diffusion process over the graph. Furthermore, to highlight the versatility of the DRAGON framework, we conduct empirical evaluations across a range of graph learning tasks. The results consistently demonstrate superior performance when compared to traditional continuous GNN models. The implementation code is available at \url{https://github.com/zknus/NeurIPS-2024-DRAGON}.
Graph Shift Operators (GSOs), such as the adjacency and graph Laplacian matrices, play a fundamental role in graph theory and graph representation learning. Traditional GSOs are typically constructed by normalizing the adjacency matrix by the degree matrix, a local centrality metric. In this work, we instead propose and study Centrality GSOs (CGSOs), which normalize adjacency matrices by global centrality metrics such as the PageRank, $k$-core or count of fixed length walks. We study spectral properties of the CGSOs, allowing us to get an understanding of their action on graph signals. We confirm this understanding by defining and running the spectral clustering algorithm based on different CGSOs on several synthetic and real-world datasets. We furthermore outline how our CGSO can act as the message passing operator in any Graph Neural Network and in particular demonstrate strong performance of a variant of the Graph Convolutional Network and Graph Attention Network using our CGSOs on several real-world benchmark datasets.
Combating money laundering has become increasingly complex with the rise of cybercrime and digitalization of financial transactions. Graph-based machine learning techniques have emerged as promising tools for Anti-Money Laundering (AML) detection, capturing intricate relationships within money laundering networks. However, the effectiveness of AML solutions is hindered by data silos within financial institutions, limiting collaboration and overall efficacy. This research presents a novel privacy-preserving approach for collaborative AML machine learning, facilitating secure data sharing across institutions and borders while preserving privacy and regulatory compliance. Leveraging Fully Homomorphic Encryption (FHE), computations are directly performed on encrypted data, ensuring the confidentiality of financial data. Notably, FHE over the Torus (TFHE) was integrated with graph-based machine learning using Zama Concrete ML. The research contributes two key privacy-preserving pipelines. First, the development of a privacy-preserving Graph Neural Network (GNN) pipeline was explored. Optimization techniques like quantization and pruning were used to render the GNN FHE-compatible. Second, a privacy-preserving graph-based XGBoost pipeline leveraging Graph Feature Preprocessor (GFP) was successfully developed. Experiments demonstrated strong predictive performance, with the XGBoost model consistently achieving over 99% accuracy, F1-score, precision, and recall on the balanced AML dataset in both unencrypted and FHE-encrypted inference settings. On the imbalanced dataset, the incorporation of graph-based features improved the F1-score by 8%. The research highlights the need to balance the trade-off between privacy and computational efficiency.
Graph neural network (GNN) has captured wide attention due to its capability of graph representation learning for graph-structured data. However, the distributed data silos limit the performance of GNN. Vertical federated learning (VFL), an emerging technique to process distributed data, successfully makes GNN possible to handle the distributed graph-structured data. Despite the prosperous development of vertical federated graph learning (VFGL), the robustness of VFGL against the adversarial attack has not been explored yet. Although numerous adversarial attacks against centralized GNNs are proposed, their attack performance is challenged in the VFGL scenario. To the best of our knowledge, this is the first work to explore the adversarial attack against VFGL. A query-efficient hybrid adversarial attack framework is proposed to significantly improve the centralized adversarial attacks against VFGL, denoted as NA2, short for Neuron-based Adversarial Attack. Specifically, a malicious client manipulates its local training data to improve its contribution in a stealthy fashion. Then a shadow model is established based on the manipulated data to simulate the behavior of the server model in VFGL. As a result, the shadow model can improve the attack success rate of various centralized attacks with a few queries. Extensive experiments on five real-world benchmarks demonstrate that NA2 improves the performance of the centralized adversarial attacks against VFGL, achieving state-of-the-art performance even under potential adaptive defense where the defender knows the attack method. Additionally, we provide interpretable experiments of the effectiveness of NA2 via sensitive neurons identification and visualization of t-SNE.
Despite recent progress in reducing road fatalities, the persistently high rate of traffic-related deaths highlights the necessity for improved safety interventions. Leveraging large-scale graph-based nationwide road network data across 49 states in the USA, our study first posits the Concurrency Hypothesis from intuitive observations, suggesting a significant likelihood of incidents occurring at neighboring nodes within the road network. To quantify this phenomenon, we introduce two novel metrics, Average Neighbor Crash Density (ANCD) and Average Neighbor Crash Continuity (ANCC), and subsequently employ them in statistical tests to validate the hypothesis rigorously. Building upon this foundation, we propose the Concurrency Prior (CP) method, a powerful approach designed to enhance the predictive capabilities of general Graph Neural Network (GNN) models in semi-supervised traffic incident prediction tasks. Our method allows GNNs to incorporate concurrent incident information, as mentioned in the hypothesis, via tokenization with negligible extra parameters. The extensive experiments, utilizing real-world data across states and cities in the USA, demonstrate that integrating CP into 12 state-of-the-art GNN architectures leads to significant improvements, with gains ranging from 3% to 13% in F1 score and 1.3% to 9% in AUC metrics. The code is publicly available at https://github.com/xiwenc1/Incident-GNN-CP.
Graph Convolutional Network (GCN) are widely used in Graph Anomaly Detection (GAD) due to their natural compatibility with graph structures, resulting in significant performance improvements. However, most researchers approach GAD as a graph node classification task and often rely on low-pass filters or feature aggregation from neighboring nodes. This paper proposes a novel approach by introducing a High-Pass Graph Convolution Network (HP-GCN) for GAD. The proposed HP-GCN leverages high-frequency components to detect anomalies, as anomalies tend to increase high-frequency signals within the network of normal nodes. Additionally, isolated nodes, which lack interactions with other nodes, present a challenge for Graph Neural Network (GNN). To address this, the model segments the graph into isolated nodes and nodes within connected subgraphs. Isolated nodes learn their features through Multi-Layer Perceptron (MLP), enhancing detection accuracy. The model is evaluated and validated on YelpChi, Amazon, T-Finance, and T-Social datasets. The results showed that the proposed HP-GCN can achieve anomaly detection accuracy of 96.10%, 98.16%, 96.46%, and 98.94%, respectively. The findings demonstrate that the HP-GCN outperforms existing GAD methods based on spatial domain GNN as well as those using low-pass and band-pass filters in spectral domain GCN. The findings underscore the effectiveness of this method in improving anomaly detection performance. Source code can be found at: https://github.com/meteor0033/High-pass_GAD.git.
Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive models for CMC of pure surfactants have been developed based on recent ML methods, however, in practice surfactant mixtures are typically used due to to performance, environmental, and cost reasons. This requires accounting for synergistic/antagonistic interactions between surfactants; however, predictive ML models for a wide spectrum of mixtures are missing so far. Herein, we develop a graph neural network (GNN) framework for surfactant mixtures to predict the temperature-dependent CMC. We collect data for 108 surfactant binary mixtures, to which we add data for pure species from our previous work [Brozos et al. (2024), J. Chem. Theory Comput.]. We then develop and train GNNs and evaluate their accuracy across different prediction test scenarios for binary mixtures relevant to practical applications. The final GNN models demonstrate very high predictive performance when interpolating between different mixture compositions and for new binary mixtures with known species. Extrapolation to binary surfactant mixtures where either one or both surfactant species are not seen before, yields accurate results for the majority of surfactant systems. We further find superior accuracy of the GNN over a semi-empirical model based on activity coefficients, which has been widely used to date. We then explore if GNN models trained solely on binary mixture and pure species data can also accurately predict the CMCs of ternary mixtures. Finally, we experimentally measure the CMC of 4 commercial surfactants that contain up to four species and industrial relevant mixtures and find a very good agreement between measured and predicted CMC values.
This paper introduces an innovative realized volatility (RV) forecasting framework that extends the conventional Heterogeneous Auto-Regressive (HAR) model via integrating the Graph Signal Processing (GSP) technique. The volatility spillover effect is embedded and modeled in the proposed framework, which employs the graph Fourier transformation method to effectively analyze the global stock market dynamics in the spectral domain. In addition, convolution filters with learnable weights are applied to capture the historical mid-term and long-term volatility patterns. The empirical study is conducted with RV data of $24$ global stock market indices with around $3500$ common trading days from May 2002 to June 2022. The proposed model's short-term, middle-term and long-term RV forecasting performance is compared with various HAR type models and the graph neural network based HAR model. The results show that the proposed model consistently outperforms all other models considered in the study, demonstrating the effectiveness of integrating the GSP technique into the HAR model for RV forecasting.
In light of the recent success of Graph Neural Networks (GNNs) and their ability to perform inference on complex data structures, many studies apply GNNs to the task of text classification. In most previous methods, a heterogeneous graph, containing both word and document nodes, is constructed using the entire corpus and a GNN is used to classify document nodes. In this work, we explore a new Discriminative Graph of Words Graph Neural Network (DGoW-GNN) approach encapsulating both a novel discriminative graph construction and model to classify text. In our graph construction, containing only word nodes and no document nodes, we split the training corpus into disconnected subgraphs according to their labels and weight edges by the pointwise mutual information of the represented words. Our graph construction, for which we provide theoretical motivation, allows us to reformulate the task of text classification as the task of walk classification. We also propose a new model for the graph-based classification of text, which combines a GNN and a sequence model. We evaluate our approach on seven benchmark datasets and find that it is outperformed by several state-of-the-art baseline models. We analyse reasons for this performance difference and hypothesise under which conditions it is likely to change.
Graph neural networks (GNNs) have become the dominant solution for learning on graphs, the typical non-Euclidean structures. Conventional GNNs, constructed with the Artificial Neuron Network (ANN), have achieved impressive performance at the cost of high computation and energy consumption. In parallel, spiking GNNs with brain-like spiking neurons are drawing increasing research attention owing to the energy efficiency. So far, existing spiking GNNs consider graphs in Euclidean space, ignoring the structural geometry, and suffer from the high latency issue due to Back-Propagation-Through-Time (BPTT) with the surrogate gradient. In light of the aforementioned issues, we are devoted to exploring spiking GNN on Riemannian manifolds, and present a Manifold-valued Spiking GNN (MSG). In particular, we design a new spiking neuron on geodesically complete manifolds with the diffeomorphism, so that BPTT regarding the spikes is replaced by the proposed differentiation via manifold. Theoretically, we show that MSG approximates a solver of the manifold ordinary differential equation. Extensive experiments on common graphs show the proposed MSG achieves superior performance to previous spiking GNNs and energy efficiency to conventional GNNs.
Hybrid light fidelity (LiFi) and wireless fidelity (WiFi) networks are a promising paradigm of heterogeneous network (HetNet), attributed to the complementary physical properties of optical spectra and radio frequency. However, the current development of such HetNets is mostly bottlenecked by the existing transmission control protocol (TCP), which restricts the user equipment (UE) to connecting one access point (AP) at a time. While the ongoing investigation on multipath TCP (MPTCP) can bring significant benefits, it complicates the network topology of HetNets, making the existing load balancing (LB) learning models less effective. Driven by this, we propose a graph neural network (GNN)-based model to tackle the LB problem for MPTCP-enabled HetNets, which results in a partial mesh topology. Such a topology can be modeled as a graph, with the channel state information and data rate requirement embedded as node features, while the LB solutions are deemed as edge labels. Compared to the conventional deep neural network (DNN), the proposed GNN-based model exhibits two key strengths: i) it can better interpret a complex network topology; and ii) it can handle various numbers of APs and UEs with a single trained model. Simulation results show that against the traditional optimisation method, the proposed learning model can achieve near-optimal throughput within a gap of 11.5%, while reducing the inference time by 4 orders of magnitude. In contrast to the DNN model, the new method can improve the network throughput by up to 21.7%, at a similar inference time level.
Source-free domain adaptation is a crucial machine learning topic, as it contains numerous applications in the real world, particularly with respect to data privacy. Existing approaches predominantly focus on Euclidean data, such as images and videos, while the exploration of non-Euclidean graph data remains scarce. Recent graph neural network (GNN) approaches can suffer from serious performance decline due to domain shift and label scarcity in source-free adaptation scenarios. In this study, we propose a novel method named Graph Diffusion-based Alignment with Jigsaw (GALA), tailored for source-free graph domain adaptation. To achieve domain alignment, GALA employs a graph diffusion model to reconstruct source-style graphs from target data. Specifically, a score-based graph diffusion model is trained using source graphs to learn the generative source styles. Then, we introduce perturbations to target graphs via a stochastic differential equation instead of sampling from a prior, followed by the reverse process to reconstruct source-style graphs. We feed the source-style graphs into an off-the-shelf GNN and introduce class-specific thresholds with curriculum learning, which can generate accurate and unbiased pseudo-labels for target graphs. Moreover, we develop a simple yet effective graph-mixing strategy named graph jigsaw to combine confident graphs and unconfident graphs, which can enhance generalization capabilities and robustness via consistency learning. Extensive experiments on benchmark datasets validate the effectiveness of GALA.
Identification of causal genes and pathways is a critical step for understanding the genetic underpinnings of rare diseases. We propose novel approaches to gene prioritization and pathway identification using DNA language model, graph neural networks, and genetic algorithm. Using HyenaDNA, a long-range genomic foundation model, we generated dynamic gene embeddings that reflect changes caused by deleterious variants. These gene embeddings were then utilized to identify candidate genes and pathways. We validated our method on a cohort of rare disease patients with partially known genetic diagnosis, demonstrating the re-identification of known causal genes and pathways and the detection of novel candidates. These findings have implications for the prevention and treatment of rare diseases by enabling targeted identification of new drug targets and therapeutic pathways.
Accurate short-term passenger flow prediction of subway stations plays a vital role in enabling subway station personnel to proactively address changes in passenger volume. Despite existing literature in this field, there is a lack of research on effectively integrating features from different periods, particularly intra-period and inter-period features, for subway station passenger flow prediction. In this paper, we propose a novel model called \textbf{M}uti \textbf{P}eriod \textbf{S}patial \textbf{T}emporal \textbf{N}etwork \textbf{MPSTN}) that leverages features from different periods by transforming one-dimensional time series data into two-dimensional matrices based on periods. The folded matrices exhibit structural characteristics similar to images, enabling the utilization of image processing techniques, specifically convolutional neural networks (CNNs), to integrate features from different periods. Therefore, our MPSTN model incorporates a CNN module to extract temporal information from different periods and a graph neural network (GNN) module to integrate spatial information from different stations. We compared our approach with various state-of-the-art methods for spatiotemporal data prediction using a publicly available dataset and achieved minimal prediction errors. The code for our model is publicly available in the following repository: https://github.com/xiannanhuang/MPSTN
Deep neural networks are ubiquitously adopted in many applications, such as computer vision, natural language processing, and graph analytics. However, well-trained neural networks can make prediction errors after deployment as the world changes. \textit{Model editing} involves updating the base model to correct prediction errors with less accessible training data and computational resources. Despite recent advances in model editors in computer vision and natural language processing, editable training in graph neural networks (GNNs) is rarely explored. The challenge with editable GNN training lies in the inherent information aggregation across neighbors, which can lead model editors to affect the predictions of other nodes unintentionally. In this paper, we first observe the gradient of cross-entropy loss for the target node and training nodes with significant inconsistency, which indicates that directly fine-tuning the base model using the loss on the target node deteriorates the performance on training nodes. Motivated by the gradient inconsistency observation, we propose a simple yet effective \underline{G}radient \underline{R}ewiring method for \underline{E}ditable graph neural network training, named \textbf{GRE}. Specifically, we first store the anchor gradient of the loss on training nodes to preserve the locality. Subsequently, we rewire the gradient of the loss on the target node to preserve performance on the training node using anchor gradient. Experiments demonstrate the effectiveness of GRE on various model architectures and graph datasets in terms of multiple editing situations. The source code is available at \url{https://github.com/zhimengj0326/Gradient_rewiring_editing}
Urgent applications like wildfire management and renewable energy generation require precise, localized weather forecasts near the Earth's surface. However, forecasts produced by machine learning models or numerical weather prediction systems are typically generated on large-scale regular grids, where direct downscaling fails to capture fine-grained, near-surface weather patterns. In this work, we propose a multi-modal transformer model trained end-to-end to downscale gridded forecasts to off-grid locations of interest. Our model directly combines local historical weather observations (e.g., wind, temperature, dewpoint) with gridded forecasts to produce locally accurate predictions at various lead times. Multiple data modalities are collected and concatenated at station-level locations, treated as a token at each station. Using self-attention, the token corresponding to the target location aggregates information from its neighboring tokens. Experiments using weather stations across the Northeastern United States show that our model outperforms a range of data-driven and non-data-driven off-grid forecasting methods. They also reveal that direct input of station data provides a phase shift in local weather forecasting accuracy, reducing the prediction error by up to 80% compared to pure gridded data based models. This approach demonstrates how to bridge the gap between large-scale weather models and locally accurate forecasts to support high-stakes, location-sensitive decision-making.